Work

Self-consistent layer-projected scissors operator for band structures of complex 2D van der Waals materials

Year: 2025

Type: preprint

Abstract: We introduce a computationally efficient method to calculate the quasiparticle (QP) band structure of general van der Waals (vdW) heterostructures. A layer-projected scissors (LAPS) operator, which depends on the one-body density matrix, is added to the density functional theory (DFT) Hamiltonian. The LAPS operator corrects the band edges of the individual layers for self-energy effects (both intralayer and interlayer) and unphysical strain fields stemming from the use of model supercells. The LAPS operator is treated self-consistently whereby charge redistribution and interlayer hybridization occurring in response to the band energy corrections are properly accounted for. We present several examples illustrating both the qualitative and quantitative performance of the method, including MoS$_2$ films with up to 20 layers, bilayer MoS$_2$ in an electric field, lattice-matched MoS$_2$/WS$_2$ and MoSe$_2$/WSe$_2$ bilayers, and MoSe$_2$/WS$_2$ moiré structures. Our work opens the way for predictive modeling of electronic, optical, and topological properties of complex and experimentally relevant vdW materials.

Source: arXiv (Cornell University)

DOI: 10.48550/arxiv.2505.17292

Authors: Leon, Dario A., Kuisma, Mikael, Sauer, Mikkel Ohm, Svaneborg, Jakob K., Svendsen, Mark K., Americo, Stefano, Berland, Kristian, Mortensen, Jens Jørgen, Thygesen, Kristian S.

Institutions: Norwegian University of Life Sciences, Technical University of Denmark, Institute of Molecular Science and Technologies, University of Copenhagen

Language: English

Topic: 2D Materials and Applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funders: Novo Nordisk, Norges Forskningsråd, Novo Nordisk Fonden

Awards: G2259471922, G4066829292, G5309349551, G8746932616

OpenAlex ID: W6967133195

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